Difference between revisions of "Hauptseminar Multiscale Simulations SS 2016/Ab initio molecular dynamics: Proton transport in water"
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<!-- * Buch, V; Milet, A; Vácha, R; Jungwirth, P.; Devlin, JP; Proc. Nat. Acad. Sci. 104, 7342–7347 (2007) [http://dx.doi.org/10.1073/pnas.0611285104 doi:10.1073/pnas.0611285104] --> | <!-- * Buch, V; Milet, A; Vácha, R; Jungwirth, P.; Devlin, JP; Proc. Nat. Acad. Sci. 104, 7342–7347 (2007) [http://dx.doi.org/10.1073/pnas.0611285104 doi:10.1073/pnas.0611285104] --> | ||
* Baer, M; Tobias, DJ; Mundy, CJ; J. Phys. Chem. B 118, 8364-8372 (2014) [http://dx.doi.org/10.1021/jp501854h doi:10.1021/jp501854h] | * Baer, M; Tobias, DJ; Mundy, CJ; J. Phys. Chem. B 118, 8364-8372 (2014) [http://dx.doi.org/10.1021/jp501854h doi:10.1021/jp501854h] | ||
+ | * Tuckerman, ME; Chandra, A; Marx, D; Acc. Chem. Res. 39, 151 (2006) [http://dx.doi.org/10.1021/ar040207n doi:10.1021/ar040207n] | ||
=== Proton-transfer in phosphoric acid and in general === | === Proton-transfer in phosphoric acid and in general === |
Latest revision as of 10:46, 22 March 2016
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- Topic
- Ab initio molecular dynamics: Proton transfer in water
- Speaker
- tba
- Tutor
- Frank Uhlig
Contents
In this topic, the mechanism of proton transfer in water will be discussed. Basics of ab initio molecular dynamics, and the mechanism of proton transfer in water will be presented. The mechanism in water will be compared to the one in phosphoric acid. Furthermore, influences of applied methods, solvation environment, and quantum nuclear effects should be discussed briefly.
Literature
AIMD
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- Hutter, J. et al.; Wiley Interdisciplinary Reviews: Computational Molecular Science 4, 15-25 (2014) doi:10.1002/wcms.1159
- Marx, D and Hutter, J; Ab-initio Molecular Dynamics: Theory and Implementation In: Modern Methods and Algorithms of Quantum Chemistry, ed. by J. Grotendorst. Forschungszentrum Jülich, chap. 13, pp. 301-449.; link
Proton-transfer in water
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- Asthagiri, D; Pratt, LR; Kress, JD; Gomez, MA; Proc. Nat. Acad. Sci 101, 7229–7233 (2004) doi: 10.1073/pnas.0401696101
- Marx, D; Tuckerman, ME; Hutter, J; Parrinello; M; Nature 397, 601-604 (1999) doi:10.1038/17579
- Marx, D; Chem. Phys. Chem. 7, 1848-1870 (2006); doi:10.1002/cphc.200600128
- Hassanali, A; Prakash, MK; Eshet, H; Parrinello, M, Proc. Nat. Acad. Sci. 108, 20410-20415 (2014) doi:10.1073/pnas.1112486108
- Kale, S; Herzfeld, J; Angew. Chem. Int. Ed. 51, 11029–11032 (2012) doi:10.1002/anie.201203568
- Baer, M; Tobias, DJ; Mundy, CJ; J. Phys. Chem. B 118, 8364-8372 (2014) doi:10.1021/jp501854h
- Tuckerman, ME; Chandra, A; Marx, D; Acc. Chem. Res. 39, 151 (2006) doi:10.1021/ar040207n
Proton-transfer in phosphoric acid and in general
- Vilčiauskas, L.; Tuckerman, ME; Bester, G.; Paddison, SJ; Kreuer, KD, Nature Chem. 4, 461-466 (2012) doi:10.1038/nchem.1329
- Kreuer, KD; Chem. Mater. 8, 610–641 (1996) doi:10.1021/cm950192a